5-acetyl-6-fluoro-3H-1,3-benzothiazol-2-one

C9H6FNO2S — CID 45077220

IUPAC5-acetyl-6-fluoro-3H-1,3-benzothiazol-2-one
SMILESCC(=O)c1cc2[nH]c(=O)sc2cc1F
InChIInChI=1S/C9H6FNO2S/c1-4(12)5-2-7-8(3-6(5)10)14-9(13)11-7/h2-3H,1H3,(H,11,13)
InChIKeyKWCHSSSNEGKYNE-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.93
Rot. Bonds1

About 5-acetyl-6-fluoro-3H-1,3-benzothiazol-2-one

5-acetyl-6-fluoro-3H-1,3-benzothiazol-2-one (PubChem CID 45077220) has the molecular formula C9H6FNO2S and a molecular weight of 211.22 g/mol. Its IUPAC name is 5-acetyl-6-fluoro-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-acetyl-6-fluoro-3H-1,3-benzothiazol-2-one
PubChem CID45077220
Molecular FormulaC9H6FNO2S
Molecular Weight211.22 g/mol
Exact Mass211.01
IUPAC Name5-acetyl-6-fluoro-3H-1,3-benzothiazol-2-one
SMILESCC(=O)c1cc2[nH]c(=O)sc2cc1F
InChIInChI=1S/C9H6FNO2S/c1-4(12)5-2-7-8(3-6(5)10)14-9(13)11-7/h2-3H,1H3,(H,11,13)
InChIKeyKWCHSSSNEGKYNE-UHFFFAOYSA-N
XLogP1.93
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-fluoro-3H-1,3-benzothiazol-2-one?
The IUPAC name of 5-acetyl-6-fluoro-3H-1,3-benzothiazol-2-one (CID 45077220) is 5-acetyl-6-fluoro-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-acetyl-6-fluoro-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 5-acetyl-6-fluoro-3H-1,3-benzothiazol-2-one is CC(=O)c1cc2[nH]c(=O)sc2cc1F.
What is the InChIKey of 5-acetyl-6-fluoro-3H-1,3-benzothiazol-2-one?
The InChIKey is KWCHSSSNEGKYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO2S/c1-4(12)5-2-7-8(3-6(5)10)14-9(13)11-7/h2-3H,1H3,(H,11,13).
What are the key properties of 5-acetyl-6-fluoro-3H-1,3-benzothiazol-2-one?
5-acetyl-6-fluoro-3H-1,3-benzothiazol-2-one has a molecular weight of 211.22 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-fluoro-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 45077220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).